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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bokas, G. B. | en |
| dc.contributor.author | Evangelakis, G. A. | en |
| dc.contributor.author | Lekka, C. E. | en |
| dc.date.accessioned | 2015-11-24T16:42:01Z | - |
| dc.date.available | 2015-11-24T16:42:01Z | - |
| dc.identifier.issn | 0927-0256 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8503 | - |
| dc.rights | Default Licence | - |
| dc.subject | metallic glasses | en |
| dc.subject | bonding | en |
| dc.subject | density functional theory | en |
| dc.subject | electronic structure | en |
| dc.subject | metallic glasses | en |
| dc.subject | mechanical-properties | en |
| dc.subject | electronic-structure | en |
| dc.subject | phase-stability | en |
| dc.subject | nanoclusters | en |
| dc.subject | alloys | en |
| dc.subject | zr | en |
| dc.subject | cu | en |
| dc.subject | pseudopotentials | en |
| dc.subject | ti | en |
| dc.title | Modifications of Cu(x)Zr(12-x)Y Icosahedra upon (0 < x < 12, Y = Be, Mg, Al, Si, P, Nb, Ag) substitutions by density functional theory computations | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | DOI 10.1016/j.commatsci.2011.04.014 | - |
| heal.identifier.secondary | <Go to ISI>://000292852000017 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0927025611002230/1-s2.0-S0927025611002230-main.pdf?_tid=d3b826b669ecc13d02da49240fbe881f&acdnat=1333033597_324e11283cff47f400bd05e15d4da849 | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2011 | - |
| heal.abstract | We present results on the bonding nature of doped Cu(x)Zr(12-x)Y Icosahedra (Y = Mg, Be, Al, Si, P, Nb, Ag). We found that a p-electron type dopant, as central atom, results in the creation of a plane with free of core-shell atomic bonds, at certain energies and weak interactions at the Fermi level, which could be viewed as a slip plane. s or d-electron type dopants may behave similarly due to significant charge transfer towards unoccupied p-electrons occurring upon alloying. These results help in the elucidation of the micro-alloying effect found experimentally in many metallic glasses. (C) 2011 Elsevier B.V. All rights reserved. | en |
| heal.journalName | Computational Materials Science | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Bokas-2011-Modifications of Cu(.pdf | 1.18 MB | Adobe PDF | View/Open Request a copy |
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